cyflufenamid_CONF72_gas

Title:	cyflufenamid_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402366
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF72_gas
F	1.368401	1.702724	1.533699
F	2.660659	-2.586477	-2.327943
F	1.486744	-3.187606	-0.637714
F	0.687018	-1.779632	-2.056730
F	4.024084	2.076817	1.524433
O	-1.766615	-1.189168	0.886632
O	0.831967	1.689058	-1.768916
N	-0.402381	-1.235503	0.847485
N	-0.697156	0.725932	-0.389064
C	-2.270163	-3.565603	0.724796
C	-1.074635	-4.462582	0.752051
C	-2.338219	-4.890478	1.425700
C	-2.296083	-2.319484	1.556491
C	0.078568	-0.264953	0.181371
C	1.556079	-0.154574	0.120764
C	2.379394	-1.013258	-0.606109
C	2.140579	0.871026	0.838428
C	-0.278122	1.660637	-1.300038
C	-1.353513	2.656195	-1.716161
C	3.754165	-0.828974	-0.590939
C	1.796164	-2.141820	-1.408487
C	-2.406932	2.937533	-0.682279
C	3.508985	1.063217	0.836321
C	4.323531	0.210268	0.125813
C	-2.093563	3.692539	0.446639
C	-3.695694	2.430010	-0.808374
C	-3.045594	3.933635	1.422597
C	-4.651964	2.668102	0.169992
C	-4.328757	3.420002	1.287601
H	-2.803180	-3.491026	-0.217383
H	-0.239697	-4.163432	1.370841
H	-0.788223	-4.954061	-0.167495
H	-2.363238	-4.895966	2.508915
H	-2.929517	-5.675638	0.974057
H	-1.766770	-2.476508	2.502731
H	-3.324039	-2.036319	1.792220
H	-1.660341	0.753333	-0.086033
H	-1.811152	2.269516	-2.631723
H	-0.831874	3.570115	-2.002987
H	4.401913	-1.485036	-1.152895
H	5.393724	0.364197	0.128722
H	-1.092298	4.090558	0.563152
H	-3.957157	1.844326	-1.681927
H	-2.786085	4.522233	2.292588
H	-5.650204	2.267040	0.054891
H	-5.072067	3.607472	2.051000

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.330933
F2	C21	1.338085
F3	C21	1.335477
F4	C21	1.334767
F5	C23	1.328988
O6	C13	1.416567
O6	N8	1.365582
O7	C18	1.205385
N8	C14	1.271608
N9	C18	1.370816
N9	C14	1.381665
N9	H37	1.010101
C10	C11	1.494858
C10	H30	1.085067
C10	C12	1.500397
C10	C13	1.498399
C11	H31	1.081440
C11	H32	1.081272
C11	C12	1.494504
C12	H34	1.081707
C12	H33	1.083518
C13	H35	1.095536
C13	H36	1.091991
C14	C15	1.482867
C15	C17	1.381498
C15	C16	1.394106
C16	C20	1.387150
C16	C21	1.502538
C17	C23	1.381838
C18	C19	1.523404
C19	C22	1.502583
C19	H38	1.094170
C19	H39	1.090700
C20	H40	1.079717
C20	C24	1.384895
C22	C25	1.393804
C22	C26	1.390822
C23	C24	1.376891
C24	H41	1.081210
C25	C27	1.384552
C25	H42	1.083756
C26	C28	1.388647
C26	H43	1.083736
C27	H44	1.081978
C27	C29	1.388722
C28	H45	1.081934
C28	C29	1.385231
C29	H46	1.081865

Total SCF energy

	Value	Units
Total Energy	-1531.64689631	Eh
Nuclear Repulsion	2938.03377266	Eh
Electronic Energy	-4469.68066896	Eh
One Electron Energy	-7945.51404436	Eh
Two Electron Energy	3475.83337539	Eh
Potential Energy	-3057.48753615	Eh
Kinetic Energy	1525.84063984	Eh
Virial Ratio	2.00380528
Dispersion correction	-0.023913097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.44094	34.40976	-1.03119
y	-1.86124	2.07821	0.21697
z	7.86515	-7.51637	0.34878
μ [Debye]			2.82136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64689631	Eh
Final Single Point Energy	-1531.6708094
Nuclear Repulsion	2938.03377266	Eh
Dispersion correction	-0.023913097	Eh

Report data

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